N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide

C29H27N5O2S2 — CID 135185934

IUPACN-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyUHBHMCUEAHAUJJ-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.38
Rot. Bonds8

About N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide

N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide (PubChem CID 135185934) has the molecular formula C29H27N5O2S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
PubChem CID135185934
Molecular FormulaC29H27N5O2S2
Molecular Weight541.70 g/mol
Exact Mass541.16
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
SMILESCc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyUHBHMCUEAHAUJJ-UHFFFAOYSA-N
XLogP6.38
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide (CID 135185934) is N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide is Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
The InChIKey is UHBHMCUEAHAUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide?
N-(1,3-benzothiazol-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide has a molecular weight of 541.70 g/mol, XLogP of 6.38, 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-6-yl)-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide is sourced from PubChem (CID 135185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).