N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C23H21ClN4S — CID 57400793

IUPACN-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIInChI=1S/C23H21ClN4S/c1-15-13-28(14-25-15)20-11-10-17(12-19(20)24)26-23-27-22-18(8-5-9-21(22)29-23)16-6-3-2-4-7-16/h2-4,6-7,10-14,18H,5,8-9H2,1H3,(H,26,27)
InChIKeyPFQWGJQJDPLXOG-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.50
Rot. Bonds4

About N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 57400793) has the molecular formula C23H21ClN4S and a molecular weight of 420.97 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID57400793
Molecular FormulaC23H21ClN4S
Molecular Weight420.97 g/mol
Exact Mass420.12
IUPAC NameN-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1
InChIInChI=1S/C23H21ClN4S/c1-15-13-28(14-25-15)20-11-10-17(12-19(20)24)26-23-27-22-18(8-5-9-21(22)29-23)16-6-3-2-4-7-16/h2-4,6-7,10-14,18H,5,8-9H2,1H3,(H,26,27)
InChIKeyPFQWGJQJDPLXOG-UHFFFAOYSA-N
XLogP6.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 57400793) is N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Cc1cn(-c2ccc(Nc3nc4c(s3)CCCC4c3ccccc3)cc2Cl)cn1.
What is the InChIKey of N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is PFQWGJQJDPLXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4S/c1-15-13-28(14-25-15)20-11-10-17(12-19(20)24)26-23-27-22-18(8-5-9-21(22)29-23)16-6-3-2-4-7-16/h2-4,6-7,10-14,18H,5,8-9H2,1H3,(H,26,27).
What are the key properties of N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 420.97 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57400793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).