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

C29H32N2O6S — CID 56969250

IUPAC(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCOc1cc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C29H32N2O6S/c1-32-21-13-17(14-22(33-2)27(21)36-5)12-18-8-7-9-20-25(18)30-29-31(10-11-38-29)26(20)19-15-23(34-3)28(37-6)24(16-19)35-4/h10-16,26H,7-9H2,1-6H3/b18-12+
InChIKeyOEWKLPSMXCAEPQ-LDADJPATSA-N
MW536.65 g/mol
LogP6.19
Rot. Bonds8

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

(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 56969250) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID56969250
Molecular FormulaC29H32N2O6S
Molecular Weight536.65 g/mol
Exact Mass536.20
IUPAC Name(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
SMILESCOc1cc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C29H32N2O6S/c1-32-21-13-17(14-22(33-2)27(21)36-5)12-18-8-7-9-20-25(18)30-29-31(10-11-38-29)26(20)19-15-23(34-3)28(37-6)24(16-19)35-4/h10-16,26H,7-9H2,1-6H3/b18-12+
InChIKeyOEWKLPSMXCAEPQ-LDADJPATSA-N
XLogP6.19
TPSA70.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline (CID 56969250) is (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is COc1cc(/C=C2\CCCC3=C2N=C2SC=CN2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is OEWKLPSMXCAEPQ-LDADJPATSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-32-21-13-17(14-22(33-2)27(21)36-5)12-18-8-7-9-20-25(18)30-29-31(10-11-38-29)26(20)19-15-23(34-3)28(37-6)24(16-19)35-4/h10-16,26H,7-9H2,1-6H3/b18-12+.
What are the key properties of (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline?
(9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 536.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-5-(3,4,5-trimethoxyphenyl)-9-[(3,4,5-trimethoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 56969250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).