N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide

C16H9Cl3N4O3S2 — CID 118352323

IUPACN-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C16H9Cl3N4O3S2/c17-9-3-1-8(2-4-9)5-21-14(24)15-22-13(23(25)26)16(28-15)27-12-10(18)6-20-7-11(12)19/h1-4,6-7H,5H2,(H,21,24)
InChIKeyRHPLXSDQXIBUBX-UHFFFAOYSA-N
MW475.77 g/mol
LogP5.49
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide

N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide (PubChem CID 118352323) has the molecular formula C16H9Cl3N4O3S2 and a molecular weight of 475.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide
PubChem CID118352323
Molecular FormulaC16H9Cl3N4O3S2
Molecular Weight475.77 g/mol
Exact Mass473.92
IUPAC NameN-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIInChI=1S/C16H9Cl3N4O3S2/c17-9-3-1-8(2-4-9)5-21-14(24)15-22-13(23(25)26)16(28-15)27-12-10(18)6-20-7-11(12)19/h1-4,6-7H,5H2,(H,21,24)
InChIKeyRHPLXSDQXIBUBX-UHFFFAOYSA-N
XLogP5.49
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.77
LogP ≤ 55.49
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

N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide
CID 71400732
5-chloro-N-[(4-nitrophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624993
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
4-chloro-N-[(4-nitrophenyl)methyl]pyridine-3-carboxamide
CID 81225012
N-[(4-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
3,5-dichloro-N-[[4-(2-hydroxyethyl)phenyl]methyl]pyridine-4-carboxamide
CID 22601457
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(4-ethyltriazol-4-yl)-4-nitrothiophene-2-carboxamide
CID 68760763

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide (CID 118352323) is N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide is O=C(NCc1ccc(Cl)cc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide?
The InChIKey is RHPLXSDQXIBUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N4O3S2/c17-9-3-1-8(2-4-9)5-21-14(24)15-22-13(23(25)26)16(28-15)27-12-10(18)6-20-7-11(12)19/h1-4,6-7H,5H2,(H,21,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide?
N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide has a molecular weight of 475.77 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118352323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).