4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid

C20H15N5O3S — CID 118279033

IUPAC4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15N5O3S/c1-11-17(18(26)22-13-8-6-12(7-9-13)20(27)28)19(29-25-11)24-16-10-21-14-4-2-3-5-15(14)23-16/h2-10H,1H3,(H,22,26)(H,23,24)(H,27,28)
InChIKeyRMJDYFVGUYALLN-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.09
Rot. Bonds5

About 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid

4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 118279033) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID118279033
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid
SMILESCc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15N5O3S/c1-11-17(18(26)22-13-8-6-12(7-9-13)20(27)28)19(29-25-11)24-16-10-21-14-4-2-3-5-15(14)23-16/h2-10H,1H3,(H,22,26)(H,23,24)(H,27,28)
InChIKeyRMJDYFVGUYALLN-UHFFFAOYSA-N
XLogP4.09
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278653
N-(4-carbamoyl-3-fluorophenyl)-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284895
3-methyl-N-(6-prop-2-enoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129059832
3-methyl-N-(2-phenoxy-3-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 129048666
N-[3-(3-methoxypropylcarbamoyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284875
N-[6-(2,4-difluorophenoxy)-3-pyridinyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 90317760
3-methyl-N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284736
3-methyl-N-(6-pyridin-2-yloxy-2-pyridinyl)-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118278899
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284929
propan-2-yl 4-[[5-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 144895112
N-[3-(3-acetamidopyrrolidine-1-carbonyl)phenyl]-3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carboxamide
CID 118284889
3-methyl-5-(quinoxalin-2-ylamino)-N-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]sulfanylamino]phenyl]-1,2-thiazole-4-carboxamide
CID 144895106

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid (CID 118279033) is 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid is Cc1nsc(Nc2cnc3ccccc3n2)c1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is RMJDYFVGUYALLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-11-17(18(26)22-13-8-6-12(7-9-13)20(27)28)19(29-25-11)24-16-10-21-14-4-2-3-5-15(14)23-16/h2-10H,1H3,(H,22,26)(H,23,24)(H,27,28).
What are the key properties of 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid?
4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 405.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118279033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).