3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride

C13H14ClN5O4S — CID 21142785

IUPAC3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride
SMILESCl.NC(=O)C(=CNc1nc(-c2cccc([NH+]([O-])O)c2)cs1)C(N)=O
InChIInChI=1S/C13H13N5O4S.ClH/c14-11(19)9(12(15)20)5-16-13-17-10(6-23-13)7-2-1-3-8(4-7)18(21)22;/h1-6,18,21H,(H2,14,19)(H2,15,20)(H,16,17);1H
InChIKeyBAXXHFQNYFNWGU-UHFFFAOYSA-N
MW371.81 g/mol
LogP-0.10
Rot. Bonds6

About 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride

3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride (PubChem CID 21142785) has the molecular formula C13H14ClN5O4S and a molecular weight of 371.81 g/mol. Its IUPAC name is 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride.

Molecular Properties

Compound Name3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride
PubChem CID21142785
Molecular FormulaC13H14ClN5O4S
Molecular Weight371.81 g/mol
Exact Mass371.05
IUPAC Name3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride
SMILESCl.NC(=O)C(=CNc1nc(-c2cccc([NH+]([O-])O)c2)cs1)C(N)=O
InChIInChI=1S/C13H13N5O4S.ClH/c14-11(19)9(12(15)20)5-16-13-17-10(6-23-13)7-2-1-3-8(4-7)18(21)22;/h1-6,18,21H,(H2,14,19)(H2,15,20)(H,16,17);1H
InChIKeyBAXXHFQNYFNWGU-UHFFFAOYSA-N
XLogP-0.10
TPSA158.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[2-(naphthalen-1-ylamino)-1,3-thiazol-4-yl]benzeneamine oxide
CID 163137065
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-N-hydroxybenzeneamine oxide
CID 163174069
[4-(3-aminophenyl)-1,3-thiazol-2-yl]urea
CID 43551246
1-[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 82028259
(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
CID 102382489
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 62056845
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
(E)-N-[3-(2-acetamido-1,3-thiazol-4-yl)phenyl]-3-phenylprop-2-enamide;hydrochloride
CID 163326029
8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
CID 53323224
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 28861611
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28861460
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride?
The IUPAC name of 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride (CID 21142785) is 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride.
What is the SMILES notation for 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride?
The canonical SMILES for 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride is Cl.NC(=O)C(=CNc1nc(-c2cccc([NH+]([O-])O)c2)cs1)C(N)=O.
What is the InChIKey of 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride?
The InChIKey is BAXXHFQNYFNWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S.ClH/c14-11(19)9(12(15)20)5-16-13-17-10(6-23-13)7-2-1-3-8(4-7)18(21)22;/h1-6,18,21H,(H2,14,19)(H2,15,20)(H,16,17);1H.
What are the key properties of 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride?
3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride has a molecular weight of 371.81 g/mol, XLogP of -0.10, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-amino-2-carbamoyl-3-oxoprop-1-enyl)amino]-1,3-thiazol-4-yl]-N-hydroxybenzeneamine oxide;hydrochloride is sourced from PubChem (CID 21142785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).