2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide

C14H13N5O3S — CID 75362340

IUPAC2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)sc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3S/c1-9-12(23-14(15)17-9)13(20)18-16-8-4-6-10-5-2-3-7-11(10)19(21)22/h2-8H,1H3,(H2,15,17)(H,18,20)/b6-4+,16-8+
InChIKeyBVQSHSZRFMGUBI-LWOAUJEXSA-N
MW331.36 g/mol
LogP2.37
Rot. Bonds5

About 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide

2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide (PubChem CID 75362340) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
PubChem CID75362340
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)sc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3S/c1-9-12(23-14(15)17-9)13(20)18-16-8-4-6-10-5-2-3-7-11(10)19(21)22/h2-8H,1H3,(H2,15,17)(H,18,20)/b6-4+,16-8+
InChIKeyBVQSHSZRFMGUBI-LWOAUJEXSA-N
XLogP2.37
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7894601
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyrazine-2-carboxamide
CID 6506022
2,4-dimethyl-N-[[(E)-3-phenylprop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
CID 110337024
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
2-amino-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510231
1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
CID 5112193
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 8982753
2-amino-4-methyl-N-[(3-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 727684
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6901733
3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9462953
N-[3-(2-nitrophenyl)prop-2-enylideneamino]-2-thiophen-2-ylacetamide
CID 3794109

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide (CID 75362340) is 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide is Cc1nc(N)sc1C(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is BVQSHSZRFMGUBI-LWOAUJEXSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-9-12(23-14(15)17-9)13(20)18-16-8-4-6-10-5-2-3-7-11(10)19(21)22/h2-8H,1H3,(H2,15,17)(H,18,20)/b6-4+,16-8+.
What are the key properties of 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide?
2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 331.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 75362340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).