N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C17H17N3O3S2 — CID 42535829

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CCS(=O)(=O)C1
InChIInChI=1S/C17H17N3O3S2/c1-17(6-9-25(22,23)11-17)19-15(21)12-4-5-13-14(10-12)24-16(18-13)20-7-2-3-8-20/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyBDDUWAQEJDFGNI-KRWDZBQOSA-N
MW375.48 g/mol
LogP2.39
Rot. Bonds3

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 42535829) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID42535829
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESC[C@]1(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CCS(=O)(=O)C1
InChIInChI=1S/C17H17N3O3S2/c1-17(6-9-25(22,23)11-17)19-15(21)12-4-5-13-14(10-12)24-16(18-13)20-7-2-3-8-20/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyBDDUWAQEJDFGNI-KRWDZBQOSA-N
XLogP2.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60718307
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535647
3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-dicarboxamide
CID 43057320
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39033471
4-hydroxy-3-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 103951728
N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51809095
N-[2-(3-hydroxypropylamino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42570835
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39032938
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]furan-3-carboxamide
CID 30583271

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 42535829) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is C[C@]1(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is BDDUWAQEJDFGNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-17(6-9-25(22,23)11-17)19-15(21)12-4-5-13-14(10-12)24-16(18-13)20-7-2-3-8-20/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,21)/t17-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42535829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).