N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide

C26H20N4O2S3 — CID 2158872

IUPACN-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)Nc1nc2ccccc2s1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C26H20N4O2S3/c31-21(28-25-27-19-13-7-8-14-20(19)34-25)15-33-16-22(32)29-26-30-23(17-9-3-1-4-10-17)24(35-26)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,28,31)(H,29,30,32)
InChIKeyCALPVMWEPLAWBQ-UHFFFAOYSA-N
MW516.67 g/mol
LogP6.40
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide

N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 2158872) has the molecular formula C26H20N4O2S3 and a molecular weight of 516.67 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID2158872
Molecular FormulaC26H20N4O2S3
Molecular Weight516.67 g/mol
Exact Mass516.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)Nc1nc2ccccc2s1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C26H20N4O2S3/c31-21(28-25-27-19-13-7-8-14-20(19)34-25)15-33-16-22(32)29-26-30-23(17-9-3-1-4-10-17)24(35-26)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,28,31)(H,29,30,32)
InChIKeyCALPVMWEPLAWBQ-UHFFFAOYSA-N
XLogP6.40
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-diphenyl-1,3-thiazol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 2158872) is N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide is O=C(CSCC(=O)Nc1nc2ccccc2s1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is CALPVMWEPLAWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2S3/c31-21(28-25-27-19-13-7-8-14-20(19)34-25)15-33-16-22(32)29-26-30-23(17-9-3-1-4-10-17)24(35-26)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,27,28,31)(H,29,30,32).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 516.67 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[2-[(4,5-diphenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 2158872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).