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

C21H19ClNO4S- — CID 8862877

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
SMILESCOc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H20ClNO4S/c1-12(2)27-20-15(22)9-13(10-17(20)26-3)8-14(11-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h4-10,12H,11H2,1-3H3,(H,24,25)/p-1/b14-8+
InChIKeyJQUTYMKFSVHUGP-RIYZIHGNSA-M
MW416.91 g/mol
LogP4.43
Rot. Bonds7

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

(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate (PubChem CID 8862877) has the molecular formula C21H19ClNO4S- and a molecular weight of 416.91 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
PubChem CID8862877
Molecular FormulaC21H19ClNO4S-
Molecular Weight416.91 g/mol
Exact Mass416.07
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
SMILESCOc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(Cl)c1OC(C)C
InChIInChI=1S/C21H20ClNO4S/c1-12(2)27-20-15(22)9-13(10-17(20)26-3)8-14(11-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h4-10,12H,11H2,1-3H3,(H,24,25)/p-1/b14-8+
InChIKeyJQUTYMKFSVHUGP-RIYZIHGNSA-M
XLogP4.43
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
(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
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
CID 7516010
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
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-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
CID 4812891
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate (CID 8862877) is (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate is COc1cc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc(Cl)c1OC(C)C.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate?
The InChIKey is JQUTYMKFSVHUGP-RIYZIHGNSA-M. The full InChI is InChI=1S/C21H20ClNO4S/c1-12(2)27-20-15(22)9-13(10-17(20)26-3)8-14(11-19(24)25)21-23-16-6-4-5-7-18(16)28-21/h4-10,12H,11H2,1-3H3,(H,24,25)/p-1/b14-8+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate?
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate has a molecular weight of 416.91 g/mol, XLogP of 4.43, 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-propan-2-yloxyphenyl)but-3-enoate is sourced from PubChem (CID 8862877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).