2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

C22H17N5O5S2 — CID 16947933

IUPAC2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C22H17N5O5S2/c1-32-13-5-2-11(3-6-13)19(28)25-22-24-18-14(7-9-16(18)33-22)20(29)26-21-23-15-8-4-12(27(30)31)10-17(15)34-21/h2-6,8,10,14H,7,9H2,1H3,(H,23,26,29)(H,24,25,28)
InChIKeySQJRQDHMVBKKFV-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.59
Rot. Bonds6

About 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide

2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (PubChem CID 16947933) has the molecular formula C22H17N5O5S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
PubChem CID16947933
Molecular FormulaC22H17N5O5S2
Molecular Weight495.54 g/mol
Exact Mass495.07
IUPAC Name2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C22H17N5O5S2/c1-32-13-5-2-11(3-6-13)19(28)25-22-24-18-14(7-9-16(18)33-22)20(29)26-21-23-15-8-4-12(27(30)31)10-17(15)34-21/h2-6,8,10,14H,7,9H2,1H3,(H,23,26,29)(H,24,25,28)
InChIKeySQJRQDHMVBKKFV-UHFFFAOYSA-N
XLogP4.59
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947613
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947911
N-(3,4-dichlorophenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947900
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
2-[(4-methoxybenzoyl)amino]-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947873
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-methoxy-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007458
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947906
2-benzamido-N-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947134
N-[4-(dimethylamino)phenyl]-2-[(4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947892
N-(2,5-dimethoxyphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945625

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide (CID 16947933) is 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc3c(s2)CCC3C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
The InChIKey is SQJRQDHMVBKKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5S2/c1-32-13-5-2-11(3-6-13)19(28)25-22-24-18-14(7-9-16(18)33-22)20(29)26-21-23-15-8-4-12(27(30)31)10-17(15)34-21/h2-6,8,10,14H,7,9H2,1H3,(H,23,26,29)(H,24,25,28).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide?
2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-N-(6-nitro-1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide is sourced from PubChem (CID 16947933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).