2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C25H24N4O2S3 — CID 19318143

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C25H24N4O2S3/c1-15-11-12-20-22(13-15)34-25(28-20)29-23(30)16(2)33-18-8-6-7-17(14-18)26-24(32)27-19-9-4-5-10-21(19)31-3/h4-14,16H,1-3H3,(H2,26,27,32)(H,28,29,30)
InChIKeyKFWZKNZECPRTNZ-UHFFFAOYSA-N
MW508.69 g/mol
LogP6.54
Rot. Bonds7

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19318143) has the molecular formula C25H24N4O2S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID19318143
Molecular FormulaC25H24N4O2S3
Molecular Weight508.69 g/mol
Exact Mass508.11
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C25H24N4O2S3/c1-15-11-12-20-22(13-15)34-25(28-20)29-23(30)16(2)33-18-8-6-7-17(14-18)26-24(32)27-19-9-4-5-10-21(19)31-3/h4-14,16H,1-3H3,(H2,26,27,32)(H,28,29,30)
InChIKeyKFWZKNZECPRTNZ-UHFFFAOYSA-N
XLogP6.54
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19318152
N-[3-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19299109
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19318107
N-(2,4-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317062
2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 18912331
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
3-methoxy-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912907
N-[3-[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18912712

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 19318143) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is COc1ccccc1NC(=S)Nc1cccc(SC(C)C(=O)Nc2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is KFWZKNZECPRTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S3/c1-15-11-12-20-22(13-15)34-25(28-20)29-23(30)16(2)33-18-8-6-7-17(14-18)26-24(32)27-19-9-4-5-10-21(19)31-3/h4-14,16H,1-3H3,(H2,26,27,32)(H,28,29,30).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 508.69 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19318143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).