N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

C20H14ClN3O2S2 — CID 2178225

IUPACN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)oc2ccccc12
InChIInChI=1S/C20H14ClN3O2S2/c1-11-14-4-2-3-5-16(14)26-17(11)18(25)23-19(27)24-20-22-15(10-28-20)12-6-8-13(21)9-7-12/h2-10H,1H3,(H2,22,23,24,25,27)
InChIKeyGGLXDIDOKGJLPI-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.64
Rot. Bonds3

About N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide

N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2178225) has the molecular formula C20H14ClN3O2S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2178225
Molecular FormulaC20H14ClN3O2S2
Molecular Weight427.94 g/mol
Exact Mass427.02
IUPAC NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)oc2ccccc12
InChIInChI=1S/C20H14ClN3O2S2/c1-11-14-4-2-3-5-16(14)26-17(11)18(25)23-19(27)24-20-22-15(10-28-20)12-6-8-13(21)9-7-12/h2-10H,1H3,(H2,22,23,24,25,27)
InChIKeyGGLXDIDOKGJLPI-UHFFFAOYSA-N
XLogP5.64
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 7940721
3-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 7770823
3-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239279
3-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-1-benzofuran-2-carboxamide
CID 134041769
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2902673
4-[2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55528919
5-chloro-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 16561597
5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 22778024
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
N-(4-cyclopropyl-1,3-thiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 32863068
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-6-methylpyridine-2-carboxamide
CID 31948630

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide (CID 2178225) is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)oc2ccccc12.
What is the InChIKey of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is GGLXDIDOKGJLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S2/c1-11-14-4-2-3-5-16(14)26-17(11)18(25)23-19(27)24-20-22-15(10-28-20)12-6-8-13(21)9-7-12/h2-10H,1H3,(H2,22,23,24,25,27).
What are the key properties of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide?
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2178225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).