[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate

C22H18ClNO5S — CID 46641419

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)C3=Cc4cc(Cl)ccc4OC3)cs2)cc1OC
InChIInChI=1S/C22H18ClNO5S/c1-26-19-5-3-13(9-20(19)27-2)21-24-17(12-30-21)11-29-22(25)15-7-14-8-16(23)4-6-18(14)28-10-15/h3-9,12H,10-11H2,1-2H3
InChIKeyKJPNQKJTFCVTPN-UHFFFAOYSA-N
MW443.91 g/mol
LogP5.00
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate (PubChem CID 46641419) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate
PubChem CID46641419
Molecular FormulaC22H18ClNO5S
Molecular Weight443.91 g/mol
Exact Mass443.06
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)C3=Cc4cc(Cl)ccc4OC3)cs2)cc1OC
InChIInChI=1S/C22H18ClNO5S/c1-26-19-5-3-13(9-20(19)27-2)21-24-17(12-30-21)11-29-22(25)15-7-14-8-16(23)4-6-18(14)28-10-15/h3-9,12H,10-11H2,1-2H3
InChIKeyKJPNQKJTFCVTPN-UHFFFAOYSA-N
XLogP5.00
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-2-hydroxybenzoate
CID 7787439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443748
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
CID 31221439
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2H-chromene-3-carboxylate
CID 8747046
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 6-chloro-2H-chromene-3-carboxylate
CID 47020775
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate (CID 46641419) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate is COc1ccc(-c2nc(COC(=O)C3=Cc4cc(Cl)ccc4OC3)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is KJPNQKJTFCVTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-26-19-5-3-13(9-20(19)27-2)21-24-17(12-30-21)11-29-22(25)15-7-14-8-16(23)4-6-18(14)28-10-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 443.91 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46641419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).