2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide

C26H24N4O2S3 — CID 19316141

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)c1
InChIInChI=1S/C26H24N4O2S3/c1-17-24(18-9-4-3-5-10-18)30-26(35-17)29-23(31)16-34-20-12-8-11-19(15-20)27-25(33)28-21-13-6-7-14-22(21)32-2/h3-15H,16H2,1-2H3,(H2,27,28,33)(H,29,30,31)
InChIKeyIQANIILJCFXVDD-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.67
Rot. Bonds8

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 19316141) has the molecular formula C26H24N4O2S3 and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID19316141
Molecular FormulaC26H24N4O2S3
Molecular Weight520.71 g/mol
Exact Mass520.11
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)c1
InChIInChI=1S/C26H24N4O2S3/c1-17-24(18-9-4-3-5-10-18)30-26(35-17)29-23(31)16-34-20-12-8-11-19(15-20)27-25(33)28-21-13-6-7-14-22(21)32-2/h3-15H,16H2,1-2H3,(H2,27,28,33)(H,29,30,31)
InChIKeyIQANIILJCFXVDD-UHFFFAOYSA-N
XLogP6.67
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.67
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

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 19318169
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316128
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952
N-[(E)-3-[3-[2-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304334
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126357453
2-(3-aminophenyl)sulfanyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 18894487

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide (CID 19316141) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide is COc1ccccc1NC(=S)Nc1cccc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)c1.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is IQANIILJCFXVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S3/c1-17-24(18-9-4-3-5-10-18)30-26(35-17)29-23(31)16-34-20-12-8-11-19(15-20)27-25(33)28-21-13-6-7-14-22(21)32-2/h3-15H,16H2,1-2H3,(H2,27,28,33)(H,29,30,31).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 520.71 g/mol, XLogP of 6.67, 8 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-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 19316141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).