4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

C12H13N5O3S — CID 171133622

IUPAC4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCCNc1nc(N)c(C(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H13N5O3S/c1-2-14-12-16-10(13)9(21-12)11(18)15-7-4-3-5-8(6-7)17(19)20/h3-6H,2,13H2,1H3,(H,14,16)(H,15,18)
InChIKeyQSFWBDVGBGMRMH-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.32
Rot. Bonds5

About 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide

4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 171133622) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID171133622
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCCNc1nc(N)c(C(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H13N5O3S/c1-2-14-12-16-10(13)9(21-12)11(18)15-7-4-3-5-8(6-7)17(19)20/h3-6H,2,13H2,1H3,(H,14,16)(H,15,18)
InChIKeyQSFWBDVGBGMRMH-UHFFFAOYSA-N
XLogP2.32
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(ethylamino)-N-(3-ethylphenyl)-1,3-thiazole-5-carboxamide
CID 116668766
4-amino-N-(3-ethoxyphenyl)-2-(ethylamino)-1,3-thiazole-5-carboxamide
CID 116664072
4-methyl-2-(3-methylanilino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 23791669
2-amino-2-methyl-N-(3-nitrophenyl)butanamide
CID 79797596
4-(ethylamino)-N-(3-nitrophenyl)pyridine-2-carboxamide
CID 62166120
2-(4-fluoroanilino)-4-methyl-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 30142383
4-amino-2-(ethylamino)-N-(2,4,5-trifluorophenyl)-1,3-thiazole-5-carboxamide
CID 116665570
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
3-amino-6-(difluoromethyl)-4-methyl-N-(3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 19581270
4-amino-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235802
4-amino-6-methyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 81235880
3-amino-N-(3-nitrophenyl)-4,6-diphenylthieno[2,3-b]pyridine-2-carboxamide
CID 3120416

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 171133622) is 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is CCNc1nc(N)c(C(=O)Nc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is QSFWBDVGBGMRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-14-12-16-10(13)9(21-12)11(18)15-7-4-3-5-8(6-7)17(19)20/h3-6H,2,13H2,1H3,(H,14,16)(H,15,18).
What are the key properties of 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 307.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(ethylamino)-N-(3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171133622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).