N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

C24H25N3O4S2 — CID 177150975

IUPACN-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESCOc1cccc(OC)c1SNc1noc2c1CC1(CC1)c1ccc(N3CCCS3=O)cc1-2
InChIInChI=1S/C24H25N3O4S2/c1-29-19-5-3-6-20(30-2)22(19)32-26-23-17-14-24(9-10-24)18-8-7-15(27-11-4-12-33(27)28)13-16(18)21(17)31-25-23/h3,5-8,13H,4,9-12,14H2,1-2H3,(H,25,26)
InChIKeyUCYQFSFZUGUXRS-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.94
Rot. Bonds6

About N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine

N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (PubChem CID 177150975) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.

Molecular Properties

Compound NameN-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
PubChem CID177150975
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC NameN-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
SMILESCOc1cccc(OC)c1SNc1noc2c1CC1(CC1)c1ccc(N3CCCS3=O)cc1-2
InChIInChI=1S/C24H25N3O4S2/c1-29-19-5-3-6-20(30-2)22(19)32-26-23-17-14-24(9-10-24)18-8-7-15(27-11-4-12-33(27)28)13-16(18)21(17)31-25-23/h3,5-8,13H,4,9-12,14H2,1-2H3,(H,25,26)
InChIKeyUCYQFSFZUGUXRS-UHFFFAOYSA-N
XLogP4.94
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethoxyphenyl)sulfanyl-8-methoxy-7-methylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177150973
1-[3-[(2-chloro-6-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]azetidin-3-ol
CID 177150967
1-[3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl]pyrrolidin-3-ol
CID 177150814
8-(azetidin-1-yl)-N-(dimethylaminosulfanyl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151188
8-(1,4-dioxan-2-yl)-N-(2-methoxyphenyl)sulfanylspiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine
CID 177151091
[8-methoxy-3-[(2-methoxyphenyl)sulfanylamino]spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-6-yl]methanol
CID 177151024
2,6-dimethoxy-N-[8-(2-methylazetidin-1-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl]-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 177151018
N-(2,6-dimethoxyphenyl)sulfanyl-4-methoxy-6-(3-piperazin-1-ylphenyl)-[1,2]oxazolo[5,4-b]pyridin-3-amine
CID 169217637
N-[2-[(3-aminospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-8-yl)-methylamino]ethyl]formamide;2-methoxybenzenethiol
CID 177151098
2-[(8-bromospiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-yl)-(2-methoxyphenyl)sulfanylamino]ethyl thiohypoiodite
CID 177150869
6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965946
4-[(4-chloropyrazol-1-yl)methyl]-N-(2,6-dimethoxyphenyl)sulfanyl-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942398

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine (CID 177150975) is N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine.
What is the SMILES notation for N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The canonical SMILES for N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is COc1cccc(OC)c1SNc1noc2c1CC1(CC1)c1ccc(N3CCCS3=O)cc1-2.
What is the InChIKey of N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
The InChIKey is UCYQFSFZUGUXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-29-19-5-3-6-20(30-2)22(19)32-26-23-17-14-24(9-10-24)18-8-7-15(27-11-4-12-33(27)28)13-16(18)21(17)31-25-23/h3,5-8,13H,4,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine?
N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine has a molecular weight of 483.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethoxyphenyl)sulfanyl-8-(1-oxo-1,2-thiazolidin-2-yl)spiro[4H-benzo[g][1,2]benzoxazole-5,1'-cyclopropane]-3-amine is sourced from PubChem (CID 177150975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).