3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

C19H15ClN4O4S2 — CID 2282880

IUPAC3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Cl
InChIInChI=1S/C19H15ClN4O4S2/c1-2-28-16-7-6-12(9-14(16)20)17(25)22-18(29)23-19-21-15(10-30-19)11-4-3-5-13(8-11)24(26)27/h3-10H,2H2,1H3,(H2,21,22,23,25,29)
InChIKeyKUMHSCTUDMVUAC-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.90
Rot. Bonds6

About 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide

3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide (PubChem CID 2282880) has the molecular formula C19H15ClN4O4S2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
PubChem CID2282880
Molecular FormulaC19H15ClN4O4S2
Molecular Weight462.94 g/mol
Exact Mass462.02
IUPAC Name3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Cl
InChIInChI=1S/C19H15ClN4O4S2/c1-2-28-16-7-6-12(9-14(16)20)17(25)22-18(29)23-19-21-15(10-30-19)11-4-3-5-13(8-11)24(26)27/h3-10H,2H2,1H3,(H2,21,22,23,25,29)
InChIKeyKUMHSCTUDMVUAC-UHFFFAOYSA-N
XLogP4.90
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.90
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2282968
3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
5,6-dichloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 8748712
4-(2-ethoxyphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 2525275
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
CID 5230366
1-[2-(2,6-dimethoxyphenyl)ethyl]-3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thiourea
CID 19703891
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
3-ethoxy-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 5229607
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide (CID 2282880) is 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
The InChIKey is KUMHSCTUDMVUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O4S2/c1-2-28-16-7-6-12(9-14(16)20)17(25)22-18(29)23-19-21-15(10-30-19)11-4-3-5-13(8-11)24(26)27/h3-10H,2H2,1H3,(H2,21,22,23,25,29).
What are the key properties of 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide?
3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide has a molecular weight of 462.94 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 2282880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).