4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine

C28H16Cl2N8S2 — CID 14666437

IUPAC4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine
SMILESClc1cccc2sc(Nc3nc4ccc(-c5ccc6nc(Nc7nc8c(Cl)cccc8s7)[nH]c6c5)cc4[nH]3)nc12
InChIInChI=1S/C28H16Cl2N8S2/c29-15-3-1-5-21-23(15)35-27(39-21)37-25-31-17-9-7-13(11-19(17)33-25)14-8-10-18-20(12-14)34-26(32-18)38-28-36-24-16(30)4-2-6-22(24)40-28/h1-12H,(H2,31,33,35,37)(H2,32,34,36,38)
InChIKeyCZHMJQJYVOBMGJ-UHFFFAOYSA-N
MW599.53 g/mol
LogP9.12
Rot. Bonds5

About 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine

4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 14666437) has the molecular formula C28H16Cl2N8S2 and a molecular weight of 599.53 g/mol. Its IUPAC name is 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine
PubChem CID14666437
Molecular FormulaC28H16Cl2N8S2
Molecular Weight599.53 g/mol
Exact Mass598.03
IUPAC Name4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine
SMILESClc1cccc2sc(Nc3nc4ccc(-c5ccc6nc(Nc7nc8c(Cl)cccc8s7)[nH]c6c5)cc4[nH]3)nc12
InChIInChI=1S/C28H16Cl2N8S2/c29-15-3-1-5-21-23(15)35-27(39-21)37-25-31-17-9-7-13(11-19(17)33-25)14-8-10-18-20(12-14)34-26(32-18)38-28-36-24-16(30)4-2-6-22(24)40-28/h1-12H,(H2,31,33,35,37)(H2,32,34,36,38)
InChIKeyCZHMJQJYVOBMGJ-UHFFFAOYSA-N
XLogP9.12
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 59.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine (CID 14666437) is 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine is Clc1cccc2sc(Nc3nc4ccc(-c5ccc6nc(Nc7nc8c(Cl)cccc8s7)[nH]c6c5)cc4[nH]3)nc12.
What is the InChIKey of 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is CZHMJQJYVOBMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl2N8S2/c29-15-3-1-5-21-23(15)35-27(39-21)37-25-31-17-9-7-13(11-19(17)33-25)14-8-10-18-20(12-14)34-26(32-18)38-28-36-24-16(30)4-2-6-22(24)40-28/h1-12H,(H2,31,33,35,37)(H2,32,34,36,38).
What are the key properties of 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine?
4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 599.53 g/mol, XLogP of 9.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[2-[(4-chloro-1,3-benzothiazol-2-yl)amino]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 14666437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).