N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide

C20H12N4O5S2 — CID 23767725

IUPACN-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H12N4O5S2/c25-17(14-9-12-3-1-2-4-16(12)29-18(14)26)22-19(30)23-20-21-15(10-31-20)11-5-7-13(8-6-11)24(27)28/h1-10H,(H2,21,22,23,25,30)
InChIKeyUNGUEYAHRBRTQU-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.95
Rot. Bonds4

About N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide

N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide (PubChem CID 23767725) has the molecular formula C20H12N4O5S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide
PubChem CID23767725
Molecular FormulaC20H12N4O5S2
Molecular Weight452.47 g/mol
Exact Mass452.02
IUPAC NameN-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide
SMILESO=C(NC(=S)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2ccccc2oc1=O
InChIInChI=1S/C20H12N4O5S2/c25-17(14-9-12-3-1-2-4-16(12)29-18(14)26)22-19(30)23-20-21-15(10-31-20)11-5-7-13(8-6-11)24(27)28/h1-10H,(H2,21,22,23,25,30)
InChIKeyUNGUEYAHRBRTQU-UHFFFAOYSA-N
XLogP3.95
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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

5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3555955
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3262748
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
4-methyl-3-nitro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2285767
N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
CID 2333906
3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)benzo[f]chromene-2-carboxamide
CID 3953765
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-oxochromen-3-yl)benzamide
CID 2001935
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5130084
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide (CID 23767725) is N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide is O=C(NC(=S)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide?
The InChIKey is UNGUEYAHRBRTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O5S2/c25-17(14-9-12-3-1-2-4-16(12)29-18(14)26)22-19(30)23-20-21-15(10-31-20)11-5-7-13(8-6-11)24(27)28/h1-10H,(H2,21,22,23,25,30).
What are the key properties of N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide?
N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 23767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).