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

C22H16ClN3O2S2 — CID 2278871

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1
InChIInChI=1S/C22H16ClN3O2S2/c1-28-15-9-6-13(7-10-15)20(27)26-22(29)25-18-12-14(8-11-16(18)23)21-24-17-4-2-3-5-19(17)30-21/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyYEJMKZJLRQCMMW-UHFFFAOYSA-N
MW453.98 g/mol
LogP5.75
Rot. Bonds4

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

N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 2278871) has the molecular formula C22H16ClN3O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID2278871
Molecular FormulaC22H16ClN3O2S2
Molecular Weight453.98 g/mol
Exact Mass453.04
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1
InChIInChI=1S/C22H16ClN3O2S2/c1-28-15-9-6-13(7-10-15)20(27)26-22(29)25-18-12-14(8-11-16(18)23)21-24-17-4-2-3-5-19(17)30-21/h2-12H,1H3,(H2,25,26,27,29)
InChIKeyYEJMKZJLRQCMMW-UHFFFAOYSA-N
XLogP5.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide (CID 2278871) is N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is YEJMKZJLRQCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S2/c1-28-15-9-6-13(7-10-15)20(27)26-22(29)25-18-12-14(8-11-16(18)23)21-24-17-4-2-3-5-19(17)30-21/h2-12H,1H3,(H2,25,26,27,29).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 453.98 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 2278871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).