[4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate

C20H20N5O7S3- — CID 175269564

IUPAC[4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate
SMILESCOc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc(N(CS(=O)[O-])S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C20H21N5O7S3/c1-32-15-9-5-13(6-10-15)22-20-23-16(17(21)26)19(33-20)24-18(27)12-3-7-14(8-4-12)25(11-34(28)29)35(2,30)31/h3-10H,11H2,1-2H3,(H2,21,26)(H,22,23)(H,24,27)(H,28,29)/p-1
InChIKeyCXLZHENFBBUWNH-UHFFFAOYSA-M
MW538.61 g/mol
LogP1.85
Rot. Bonds10

About [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate

[4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate (PubChem CID 175269564) has the molecular formula C20H20N5O7S3- and a molecular weight of 538.61 g/mol. Its IUPAC name is [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate.

Molecular Properties

Compound Name[4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate
PubChem CID175269564
Molecular FormulaC20H20N5O7S3-
Molecular Weight538.61 g/mol
Exact Mass538.05
IUPAC Name[4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate
SMILESCOc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc(N(CS(=O)[O-])S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C20H21N5O7S3/c1-32-15-9-5-13(6-10-15)22-20-23-16(17(21)26)19(33-20)24-18(27)12-3-7-14(8-4-12)25(11-34(28)29)35(2,30)31/h3-10H,11H2,1-2H3,(H2,21,26)(H,22,23)(H,24,27)(H,28,29)/p-1
InChIKeyCXLZHENFBBUWNH-UHFFFAOYSA-M
XLogP1.85
TPSA183.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-hydroxyethoxy)anilino]-5-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 59453488
5-[(4-methoxybenzoyl)amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
CID 46234817
5-[[4-[2-(dimethylamino)ethoxy]benzoyl]amino]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
CID 59453501
2-(4-ethenylanilino)-5-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 59453545
2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 46896538
5-[(4-acetamidobenzoyl)amino]-2-(4-chloroanilino)-1,3-thiazole-4-carboxamide
CID 46234659
5-[[4-[2-hydroxyethyl(methyl)amino]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90015298
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100675437
4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100729465
5-[[2-(4-methoxyphenyl)acetyl]amino]-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 53039091
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945
5-[[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzoyl]amino]-2-(naphthalen-2-ylamino)-1,3-thiazole-4-carboxamide
CID 118062334

Frequently Asked Questions

What is the IUPAC name of [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate?
The IUPAC name of [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate (CID 175269564) is [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate.
What is the SMILES notation for [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate?
The canonical SMILES for [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate is COc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccc(N(CS(=O)[O-])S(C)(=O)=O)cc3)s2)cc1.
What is the InChIKey of [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate?
The InChIKey is CXLZHENFBBUWNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N5O7S3/c1-32-15-9-5-13(6-10-15)22-20-23-16(17(21)26)19(33-20)24-18(27)12-3-7-14(8-4-12)25(11-34(28)29)35(2,30)31/h3-10H,11H2,1-2H3,(H2,21,26)(H,22,23)(H,24,27)(H,28,29)/p-1.
What are the key properties of [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate?
[4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate has a molecular weight of 538.61 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-carbamoyl-2-(4-methoxyanilino)-1,3-thiazol-5-yl]carbamoyl]-N-methylsulfonylanilino]methanesulfinate is sourced from PubChem (CID 175269564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).