4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

C20H13ClN4O2S — CID 2269824

IUPAC4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O2S/c21-14-5-3-12(4-6-14)18(26)25-20(28)23-15-7-8-17-16(10-15)24-19(27-17)13-2-1-9-22-11-13/h1-11H,(H2,23,25,26,28)
InChIKeySOQZFIABYWAPFQ-UHFFFAOYSA-N
MW408.87 g/mol
LogP4.67
Rot. Bonds3

About 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (PubChem CID 2269824) has the molecular formula C20H13ClN4O2S and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
PubChem CID2269824
Molecular FormulaC20H13ClN4O2S
Molecular Weight408.87 g/mol
Exact Mass408.04
IUPAC Name4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClN4O2S/c21-14-5-3-12(4-6-14)18(26)25-20(28)23-15-7-8-17-16(10-15)24-19(27-17)13-2-1-9-22-11-13/h1-11H,(H2,23,25,26,28)
InChIKeySOQZFIABYWAPFQ-UHFFFAOYSA-N
XLogP4.67
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 54.67
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

2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2281577
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 5026947
(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21232939
4-propan-2-yloxy-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1397151
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylbenzamide
CID 21213413
4-chloro-3-nitro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 1363694

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (CID 2269824) is 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The InChIKey is SOQZFIABYWAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O2S/c21-14-5-3-12(4-6-14)18(26)25-20(28)23-15-7-8-17-16(10-15)24-19(27-17)13-2-1-9-22-11-13/h1-11H,(H2,23,25,26,28).
What are the key properties of 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide has a molecular weight of 408.87 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2269824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).