N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide

C30H26N4O2S2 — CID 159176709

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
SMILESCc1cccc2sc(NC(=O)c3ccccc3)nc12.Cc1ccccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H12N2OS.C15H14N2OS/c1-10-6-5-9-12-13(10)16-15(19-12)17-14(18)11-7-3-2-4-8-11;1-11-7-5-6-10-13(11)16-15(19)17-14(18)12-8-3-2-4-9-12/h2-9H,1H3,(H,16,17,18);2-10H,1H3,(H2,16,17,18,19)
InChIKeyKMJHGCHVVBIVIJ-UHFFFAOYSA-N
MW538.70 g/mol
LogP6.98
Rot. Bonds4

About N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide

N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide (PubChem CID 159176709) has the molecular formula C30H26N4O2S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
PubChem CID159176709
Molecular FormulaC30H26N4O2S2
Molecular Weight538.70 g/mol
Exact Mass538.15
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
SMILESCc1cccc2sc(NC(=O)c3ccccc3)nc12.Cc1ccccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C15H12N2OS.C15H14N2OS/c1-10-6-5-9-12-13(10)16-15(19-12)17-14(18)11-7-3-2-4-8-11;1-11-7-5-6-10-13(11)16-15(19)17-14(18)12-8-3-2-4-9-12/h2-9H,1H3,(H,16,17,18);2-10H,1H3,(H2,16,17,18,19)
InChIKeyKMJHGCHVVBIVIJ-UHFFFAOYSA-N
XLogP6.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
2-benzamido-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 16914998
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-[4-[3-[(4-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]benzamide
CID 42208874
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 24608180
N-(4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7266872
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 7202695
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide (CID 159176709) is N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide is Cc1cccc2sc(NC(=O)c3ccccc3)nc12.Cc1ccccc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide?
The InChIKey is KMJHGCHVVBIVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS.C15H14N2OS/c1-10-6-5-9-12-13(10)16-15(19-12)17-14(18)11-7-3-2-4-8-11;1-11-7-5-6-10-13(11)16-15(19)17-14(18)12-8-3-2-4-9-12/h2-9H,1H3,(H,16,17,18);2-10H,1H3,(H2,16,17,18,19).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide has a molecular weight of 538.70 g/mol, XLogP of 6.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 159176709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).