(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate

C21H15ClNO4S- — CID 8023383

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
SMILESC#CCOc1c(Cl)cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H16ClNO4S/c1-3-8-27-20-15(22)10-13(11-17(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h1,4-7,9-11H,8,12H2,2H3,(H,24,25)/p-1/b14-9+
InChIKeyFAQSVRJBHSJQLN-NTEUORMPSA-M
MW412.87 g/mol
LogP3.65
Rot. Bonds7

About (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate

(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate (PubChem CID 8023383) has the molecular formula C21H15ClNO4S- and a molecular weight of 412.87 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
PubChem CID8023383
Molecular FormulaC21H15ClNO4S-
Molecular Weight412.87 g/mol
Exact Mass412.04
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
SMILESC#CCOc1c(Cl)cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H16ClNO4S/c1-3-8-27-20-15(22)10-13(11-17(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h1,4-7,9-11H,8,12H2,2H3,(H,24,25)/p-1/b14-9+
InChIKeyFAQSVRJBHSJQLN-NTEUORMPSA-M
XLogP3.65
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
CID 4812891
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
CID 34047768
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
CID 9038464
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 4033723

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate (CID 8023383) is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate is C#CCOc1c(Cl)cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1OC.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate?
The InChIKey is FAQSVRJBHSJQLN-NTEUORMPSA-M. The full InChI is InChI=1S/C21H16ClNO4S/c1-3-8-27-20-15(22)10-13(11-17(20)26-2)9-14(12-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h1,4-7,9-11H,8,12H2,2H3,(H,24,25)/p-1/b14-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate?
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate has a molecular weight of 412.87 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate is sourced from PubChem (CID 8023383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).