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

C23H18ClN3OS2 — CID 22782740

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1
InChIInChI=1S/C23H18ClN3OS2/c1-13-9-14(2)11-16(10-13)21(28)27-23(29)26-19-12-15(7-8-17(19)24)22-25-18-5-3-4-6-20(18)30-22/h3-12H,1-2H3,(H2,26,27,28,29)
InChIKeyROMDLEUCHSYJTC-UHFFFAOYSA-N
MW452.00 g/mol
LogP6.36
Rot. Bonds3

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

N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 22782740) has the molecular formula C23H18ClN3OS2 and a molecular weight of 452.00 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
PubChem CID22782740
Molecular FormulaC23H18ClN3OS2
Molecular Weight452.00 g/mol
Exact Mass451.06
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1
InChIInChI=1S/C23H18ClN3OS2/c1-13-9-14(2)11-16(10-13)21(28)27-23(29)26-19-12-15(7-8-17(19)24)22-25-18-5-3-4-6-20(18)30-22/h3-12H,1-2H3,(H2,26,27,28,29)
InChIKeyROMDLEUCHSYJTC-UHFFFAOYSA-N
XLogP6.36
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]pyridine-3-carboxamide
CID 1207600
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-3,4-dimethoxybenzamide
CID 1048170
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-chloroacetamide
CID 91683689
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]butanamide
CID 739213
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-chloronaphthalene-1-carboxamide
CID 4508360
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-2-bromobenzamide
CID 2283555
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4651005
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274677

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide (CID 22782740) is N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is ROMDLEUCHSYJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS2/c1-13-9-14(2)11-16(10-13)21(28)27-23(29)26-19-12-15(7-8-17(19)24)22-25-18-5-3-4-6-20(18)30-22/h3-12H,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 452.00 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 22782740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).