N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

C18H13ClN4O5S — CID 84550498

IUPACN-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C18H13ClN4O5S/c1-28-12-5-2-10(3-6-12)16(24)22-18-21-14(9-29-18)17(25)20-13-7-4-11(19)8-15(13)23(26)27/h2-9H,1H3,(H,20,25)(H,21,22,24)
InChIKeyMAASMVHPFNSBPN-UHFFFAOYSA-N
MW432.85 g/mol
LogP4.22
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 84550498) has the molecular formula C18H13ClN4O5S and a molecular weight of 432.85 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID84550498
Molecular FormulaC18H13ClN4O5S
Molecular Weight432.85 g/mol
Exact Mass432.03
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2nc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C18H13ClN4O5S/c1-28-12-5-2-10(3-6-12)16(24)22-18-21-14(9-29-18)17(25)20-13-7-4-11(19)8-15(13)23(26)27/h2-9H,1H3,(H,20,25)(H,21,22,24)
InChIKeyMAASMVHPFNSBPN-UHFFFAOYSA-N
XLogP4.22
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.22
H-Bond Donors ≤ 52
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

N-(2-chloro-4-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550434
2-[(4-methoxybenzoyl)amino]-N-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 84550584
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(methylamino)-3-nitrobenzamide
CID 8747800
N-(2-bromophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550351
2-[(4-methoxybenzoyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 84560792
N-(4-chloro-2-nitrophenyl)-3-methoxythiophene-2-carboxamide
CID 4594147
N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550344
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
2-chloro-5-[[2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84550439

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide (CID 84550498) is N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is COc1ccc(C(=O)Nc2nc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is MAASMVHPFNSBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S/c1-28-12-5-2-10(3-6-12)16(24)22-18-21-14(9-29-18)17(25)20-13-7-4-11(19)8-15(13)23(26)27/h2-9H,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide?
N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 432.85 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 84550498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).