N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C25H15ClN4O4S2 — CID 139394132

IUPACN-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESN#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)c(Cl)c1
InChIInChI=1S/C25H15ClN4O4S2/c26-19-9-14(11-27)5-7-17(19)25-29-13-16(35-25)12-28-23(31)15-6-8-22-20(10-15)30-24(32)18-3-1-2-4-21(18)36(22,33)34/h1-10,13H,12H2,(H,28,31)(H,30,32)
InChIKeyYRHXZTRBMKWCIQ-UHFFFAOYSA-N
MW535.01 g/mol
LogP4.66
Rot. Bonds4

About N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 139394132) has the molecular formula C25H15ClN4O4S2 and a molecular weight of 535.01 g/mol. Its IUPAC name is N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID139394132
Molecular FormulaC25H15ClN4O4S2
Molecular Weight535.01 g/mol
Exact Mass534.02
IUPAC NameN-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESN#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)c(Cl)c1
InChIInChI=1S/C25H15ClN4O4S2/c26-19-9-14(11-27)5-7-17(19)25-29-13-16(35-25)12-28-23(31)15-6-8-22-20(10-15)30-24(32)18-3-1-2-4-21(18)36(22,33)34/h1-10,13H,12H2,(H,28,31)(H,30,32)
InChIKeyYRHXZTRBMKWCIQ-UHFFFAOYSA-N
XLogP4.66
TPSA129.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 139394132) is N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)c(Cl)c1.
What is the InChIKey of N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YRHXZTRBMKWCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN4O4S2/c26-19-9-14(11-27)5-7-17(19)25-29-13-16(35-25)12-28-23(31)15-6-8-22-20(10-15)30-24(32)18-3-1-2-4-21(18)36(22,33)34/h1-10,13H,12H2,(H,28,31)(H,30,32).
What are the key properties of N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 535.01 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 139394132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).