N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide

C22H16ClN3O3S — CID 1339169

IUPACN-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1
InChIInChI=1S/C22H16ClN3O3S/c1-28-17-4-2-3-14(11-17)20(27)26-22(30)24-16-9-10-19-18(12-16)25-21(29-19)13-5-7-15(23)8-6-13/h2-12H,1H3,(H2,24,26,27,30)
InChIKeyQRUWPMSIRICSMG-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.28
Rot. Bonds4

About N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide

N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide (PubChem CID 1339169) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
PubChem CID1339169
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC NameN-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1
InChIInChI=1S/C22H16ClN3O3S/c1-28-17-4-2-3-14(11-17)20(27)26-22(30)24-16-9-10-19-18(12-16)25-21(29-19)13-5-7-15(23)8-6-13/h2-12H,1H3,(H2,24,26,27,30)
InChIKeyQRUWPMSIRICSMG-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

4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
3-bromo-N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2282156
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 2283360
3-ethoxy-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1337004
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113648
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
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide (CID 1339169) is N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is QRUWPMSIRICSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-28-17-4-2-3-14(11-17)20(27)26-22(30)24-16-9-10-19-18(12-16)25-21(29-19)13-5-7-15(23)8-6-13/h2-12H,1H3,(H2,24,26,27,30).
What are the key properties of N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide?
N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide 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 N-[[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 1339169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).