5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

C29H21Cl3N2S — CID 5121913

IUPAC5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESClc1ccc(C2=CSC3=NC4=C(CCCC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C29H21Cl3N2S/c30-21-14-12-18(13-15-21)26-17-35-29-33-27-20(16-19-6-1-3-10-24(19)31)7-5-9-23(27)28(34(26)29)22-8-2-4-11-25(22)32/h1-4,6,8,10-17,28H,5,7,9H2
InChIKeySIZQKBNCTRMWKQ-UHFFFAOYSA-N
MW535.93 g/mol
LogP9.63
Rot. Bonds3

About 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline

5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 5121913) has the molecular formula C29H21Cl3N2S and a molecular weight of 535.93 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID5121913
Molecular FormulaC29H21Cl3N2S
Molecular Weight535.93 g/mol
Exact Mass534.05
IUPAC Name5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESClc1ccc(C2=CSC3=NC4=C(CCCC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1
InChIInChI=1S/C29H21Cl3N2S/c30-21-14-12-18(13-15-21)26-17-35-29-33-27-20(16-19-6-1-3-10-24(19)31)7-5-9-23(27)28(34(26)29)22-8-2-4-11-25(22)32/h1-4,6,8,10-17,28H,5,7,9H2
InChIKeySIZQKBNCTRMWKQ-UHFFFAOYSA-N
XLogP9.63
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 5121913) is 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is Clc1ccc(C2=CSC3=NC4=C(CCCC4=Cc4ccccc4Cl)C(c4ccccc4Cl)N23)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is SIZQKBNCTRMWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl3N2S/c30-21-14-12-18(13-15-21)26-17-35-29-33-27-20(16-19-6-1-3-10-24(19)31)7-5-9-23(27)28(34(26)29)22-8-2-4-11-25(22)32/h1-4,6,8,10-17,28H,5,7,9H2.
What are the key properties of 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 535.93 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(4-chlorophenyl)-9-[(2-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 5121913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).