N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

C24H22N4O2S3 — CID 19712680

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3ccc(NC(=S)Nc4ccccc4)cc3)sc2c1
InChIInChI=1S/C24H22N4O2S3/c1-2-30-18-10-13-20-21(14-18)33-24(27-20)28-22(29)15-32-19-11-8-17(9-12-19)26-23(31)25-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H2,25,26,31)(H,27,28,29)
InChIKeyJUDGFVGBVDYWQK-UHFFFAOYSA-N
MW494.67 g/mol
LogP6.23
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712680) has the molecular formula C24H22N4O2S3 and a molecular weight of 494.67 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712680
Molecular FormulaC24H22N4O2S3
Molecular Weight494.67 g/mol
Exact Mass494.09
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3ccc(NC(=S)Nc4ccccc4)cc3)sc2c1
InChIInChI=1S/C24H22N4O2S3/c1-2-30-18-10-13-20-21(14-18)33-24(27-20)28-22(29)15-32-19-11-8-17(9-12-19)26-23(31)25-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H2,25,26,31)(H,27,28,29)
InChIKeyJUDGFVGBVDYWQK-UHFFFAOYSA-N
XLogP6.23
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.23
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-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18912802
2,4-dichloro-N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 21168447
N-[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 23095842
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713533
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3994330
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19299058
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912946
N-[(Z)-3-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19715129
2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898582
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712328
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 9323395
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19714442

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712680) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is CCOc1ccc2nc(NC(=O)CSc3ccc(NC(=S)Nc4ccccc4)cc3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is JUDGFVGBVDYWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S3/c1-2-30-18-10-13-20-21(14-18)33-24(27-20)28-22(29)15-32-19-11-8-17(9-12-19)26-23(31)25-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H2,25,26,31)(H,27,28,29).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 494.67 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).