4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol

C17H14ClNO3S — CID 135771332

IUPAC4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C(\Cl)c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C17H14ClNO3S/c1-21-13-8-10(9-14(22-2)16(13)20)7-11(18)17-19-12-5-3-4-6-15(12)23-17/h3-9,20H,1-2H3/b11-7-
InChIKeyHIVVWTAFNYKAIG-XFFZJAGNSA-N
MW347.82 g/mol
LogP4.76
Rot. Bonds4

About 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol

4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol (PubChem CID 135771332) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
PubChem CID135771332
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C(\Cl)c2nc3ccccc3s2)cc(OC)c1O
InChIInChI=1S/C17H14ClNO3S/c1-21-13-8-10(9-14(22-2)16(13)20)7-11(18)17-19-12-5-3-4-6-15(12)23-17/h3-9,20H,1-2H3/b11-7-
InChIKeyHIVVWTAFNYKAIG-XFFZJAGNSA-N
XLogP4.76
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
2-[1-(1,3-benzothiazol-2-yl)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 4650830
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
2-chloro-4-[(Z)-2-chloro-2-quinolin-2-ylethenyl]-6-methoxyphenol
CID 135812114
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
4-(1,3-benzothiazol-2-yl)-2-[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]-6-methoxyphenol
CID 135767121

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol (CID 135771332) is 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol is COc1cc(/C=C(\Cl)c2nc3ccccc3s2)cc(OC)c1O.
What is the InChIKey of 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol?
The InChIKey is HIVVWTAFNYKAIG-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c1-21-13-8-10(9-14(22-2)16(13)20)7-11(18)17-19-12-5-3-4-6-15(12)23-17/h3-9,20H,1-2H3/b11-7-.
What are the key properties of 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol?
4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol has a molecular weight of 347.82 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 135771332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).