N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

C11H12N4O4S — CID 11601787

IUPACN-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc(CO)n1)C(N)=O
InChIInChI=1S/C11H12N4O4S/c1-5(9(12)17)13-10(18)6(2)14-11(19)7-4-20-8(3-16)15-7/h4,16H,1-3H2,(H2,12,17)(H,13,18)(H,14,19)
InChIKeyDIBKKQAQKPZYNR-UHFFFAOYSA-N
MW296.31 g/mol
LogP-1.01
Rot. Bonds6

About N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 11601787) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
PubChem CID11601787
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc(CO)n1)C(N)=O
InChIInChI=1S/C11H12N4O4S/c1-5(9(12)17)13-10(18)6(2)14-11(19)7-4-20-8(3-16)15-7/h4,16H,1-3H2,(H2,12,17)(H,13,18)(H,14,19)
InChIKeyDIBKKQAQKPZYNR-UHFFFAOYSA-N
XLogP-1.01
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
methyl 2-[2-[[2-(azocan-4-ylmethyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 174195377
2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740649
methyl 2-[2-[[2-(4-aminophenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate;hydrochloride
CID 169151402
4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 66375926
methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
CID 170970282
methyl 2-[2-[[2-(4-methoxyphenyl)-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970129
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
methyl 2-[2-[[2-[[5-(6-methylheptanoyl)cyclooctyl]methyl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 170970046
2-(aminomethyl)-N-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazole-4-carboxamide
CID 115564435
2-(aminomethyl)-N-ethylsulfonyl-1,3-thiazole-4-carboxamide
CID 103307161
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66376828

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (CID 11601787) is N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is C=C(NC(=O)C(=C)NC(=O)c1csc(CO)n1)C(N)=O.
What is the InChIKey of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DIBKKQAQKPZYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-5(9(12)17)13-10(18)6(2)14-11(19)7-4-20-8(3-16)15-7/h4,16H,1-3H2,(H2,12,17)(H,13,18)(H,14,19).
What are the key properties of N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 296.31 g/mol, XLogP of -1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11601787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).