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

C22H16ClN3O3S — CID 3899109

IUPAC4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C22H16ClN3O3S/c1-28-17-10-11-19-18(12-17)25-21(29-19)14-4-8-16(9-5-14)24-22(30)26-20(27)13-2-6-15(23)7-3-13/h2-12H,1H3,(H2,24,26,27,30)
InChIKeyMBWZFFJWODCXKN-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.28
Rot. Bonds4

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

4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3899109) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID3899109
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIInChI=1S/C22H16ClN3O3S/c1-28-17-10-11-19-18(12-17)25-21(29-19)14-4-8-16(9-5-14)24-22(30)26-20(27)13-2-6-15(23)7-3-13/h2-12H,1H3,(H2,24,26,27,30)
InChIKeyMBWZFFJWODCXKN-UHFFFAOYSA-N
XLogP5.28
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.28
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-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
CID 1339169
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3652967
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168
5-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 4666870
3-chloro-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4672892
2-(4-chlorophenyl)sulfanyl-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23935376
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4691395
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17104372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 3899109) is 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(Cl)cc4)cc3)nc2c1.
What is the InChIKey of 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is MBWZFFJWODCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-28-17-10-11-19-18(12-17)25-21(29-19)14-4-8-16(9-5-14)24-22(30)26-20(27)13-2-6-15(23)7-3-13/h2-12H,1H3,(H2,24,26,27,30).
What are the key properties of 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 437.91 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3899109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).