1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid

C42H48N6O7S4 — CID 159691368

IUPAC1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid
SMILESCc1nc2c(s1)CC(C)(C)c1c-2[nH]c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc12.Cc1nc2c(s1)CC(C)(C)c1c-2[nH]c2ccc(C(=O)O)cc12.NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S2.C17H16N2O2S.C4H9NO2S/c1-11-22-18-16(28-11)9-21(2,3)17-14-8-12(4-5-15(14)24-19(17)18)20(25)23-13-6-7-29(26,27)10-13;1-8-18-14-12(22-8)7-17(2,3)13-10-6-9(16(20)21)4-5-11(10)19-15(13)14;5-4-1-2-8(6,7)3-4/h4-5,8,13,24H,6-7,9-10H2,1-3H3,(H,23,25);4-6,19H,7H2,1-3H3,(H,20,21);4H,1-3,5H2
InChIKeyMWLMHHURZVVYSZ-UHFFFAOYSA-N
MW877.15 g/mol
LogP6.61
Rot. Bonds3

About 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid

1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid (PubChem CID 159691368) has the molecular formula C42H48N6O7S4 and a molecular weight of 877.15 g/mol. Its IUPAC name is 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid
PubChem CID159691368
Molecular FormulaC42H48N6O7S4
Molecular Weight877.15 g/mol
Exact Mass876.25
IUPAC Name1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid
SMILESCc1nc2c(s1)CC(C)(C)c1c-2[nH]c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc12.Cc1nc2c(s1)CC(C)(C)c1c-2[nH]c2ccc(C(=O)O)cc12.NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H23N3O3S2.C17H16N2O2S.C4H9NO2S/c1-11-22-18-16(28-11)9-21(2,3)17-14-8-12(4-5-15(14)24-19(17)18)20(25)23-13-6-7-29(26,27)10-13;1-8-18-14-12(22-8)7-17(2,3)13-10-6-9(16(20)21)4-5-11(10)19-15(13)14;5-4-1-2-8(6,7)3-4/h4-5,8,13,24H,6-7,9-10H2,1-3H3,(H,23,25);4-6,19H,7H2,1-3H3,(H,20,21);4H,1-3,5H2
InChIKeyMWLMHHURZVVYSZ-UHFFFAOYSA-N
XLogP6.61
TPSA218.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 56.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid with MolForge

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Related Compounds

2,5,5-Trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid
CID 71276820
(3Z)-3-[[3-[4-(diethylamino)butanoyl]-4,5,6,7-tetrahydro-2H-isoindol-1-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;N',N'-diethylethane-1,2-diamine;3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
CID 157232914
2-amino-5,5-dimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid;2-amino-5,5-dimethyl-N-[1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;(3-aminopyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 157983136
7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxylic acid;1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide
CID 158125655
2-aminoethanol;N-(2-hydroxyethyl)-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
CID 158462900
N-[2-(diethylamino)ethyl]-4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxamide;N',N'-diethylethane-1,2-diamine;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
CID 158742977
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
CID 158826408
(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-1H-indole-5-carboxamide
CID 159348168
N-(1,1-dioxothian-4-yl)-5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxamide;5,5,7,7-tetramethyl-8-oxo-6,9-dihydrocarbazole-3-carboxylic acid;5,5,7,7-tetramethyl-8-oxo-N-(thian-4-yl)-6,9-dihydrocarbazole-3-carboxamide
CID 160144870
2-aminoethanol;(3Z)-3-[[5-(4-hydroxybutanoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one;4-methyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-2-carboxylic acid
CID 160215944
2-amino-5,5-dimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid;2-amino-N-(1,1-dioxothiolan-3-yl)-5,5-dimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;1,1-dioxothiolan-3-amine
CID 160291196
(3S)-3-amino-5-methylsulfanyl-1-(4-phenyl-1,3-thiazol-2-yl)pentan-2-one;2,3-dihydro-1H-indole-5-carboxylic acid;methane;N-[(3S)-5-methylsulfanyl-2-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pentan-3-yl]-2,3-dihydro-1H-indole-5-carboxamide
CID 160364364

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid?
The IUPAC name of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid (CID 159691368) is 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid.
What is the SMILES notation for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid?
The canonical SMILES for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid is Cc1nc2c(s1)CC(C)(C)c1c-2[nH]c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc12.Cc1nc2c(s1)CC(C)(C)c1c-2[nH]c2ccc(C(=O)O)cc12.NC1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid?
The InChIKey is MWLMHHURZVVYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2.C17H16N2O2S.C4H9NO2S/c1-11-22-18-16(28-11)9-21(2,3)17-14-8-12(4-5-15(14)24-19(17)18)20(25)23-13-6-7-29(26,27)10-13;1-8-18-14-12(22-8)7-17(2,3)13-10-6-9(16(20)21)4-5-11(10)19-15(13)14;5-4-1-2-8(6,7)3-4/h4-5,8,13,24H,6-7,9-10H2,1-3H3,(H,23,25);4-6,19H,7H2,1-3H3,(H,20,21);4H,1-3,5H2.
What are the key properties of 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid?
1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid has a molecular weight of 877.15 g/mol, XLogP of 6.61, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiolan-3-amine;N-(1,1-dioxothiolan-3-yl)-2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxamide;2,5,5-trimethyl-4,10-dihydro-[1,3]thiazolo[4,5-a]carbazole-7-carboxylic acid is sourced from PubChem (CID 159691368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).