N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide

C16H14N4O4S — CID 17403542

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])cn3C)n2)cc1
InChIInChI=1S/C16H14N4O4S/c1-19-8-11(20(22)23)7-14(19)15(21)18-16-17-13(9-25-16)10-3-5-12(24-2)6-4-10/h3-9H,1-2H3,(H,17,18,21)
InChIKeyRQJTXEWMHGUVPG-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.32
Rot. Bonds5

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 17403542) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID17403542
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])cn3C)n2)cc1
InChIInChI=1S/C16H14N4O4S/c1-19-8-11(20(22)23)7-14(19)15(21)18-16-17-13(9-25-16)10-3-5-12(24-2)6-4-10/h3-9H,1-2H3,(H,17,18,21)
InChIKeyRQJTXEWMHGUVPG-UHFFFAOYSA-N
XLogP3.32
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
2-(2-methoxyethylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 16963194
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] nitrate
CID 155808446
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6047930
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide (CID 17403542) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide is COc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])cn3C)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is RQJTXEWMHGUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-19-8-11(20(22)23)7-14(19)15(21)18-16-17-13(9-25-16)10-3-5-12(24-2)6-4-10/h3-9H,1-2H3,(H,17,18,21).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 17403542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).