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

C22H22NO4S- — CID 7516010

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
SMILESCOc1cccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)c1OC(C)C
InChIInChI=1S/C22H23NO4S/c1-14(2)27-21-15(7-6-9-18(21)26-3)13-16(11-12-20(24)25)22-23-17-8-4-5-10-19(17)28-22/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)/p-1/b16-13+
InChIKeyRZBNZEJOFWKPBK-DTQAZKPQSA-M
MW396.49 g/mol
LogP4.16
Rot. Bonds8

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

(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate (PubChem CID 7516010) has the molecular formula C22H22NO4S- and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
PubChem CID7516010
Molecular FormulaC22H22NO4S-
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate
SMILESCOc1cccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)c1OC(C)C
InChIInChI=1S/C22H23NO4S/c1-14(2)27-21-15(7-6-9-18(21)26-3)13-16(11-12-20(24)25)22-23-17-8-4-5-10-19(17)28-22/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)/p-1/b16-13+
InChIKeyRZBNZEJOFWKPBK-DTQAZKPQSA-M
XLogP4.16
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate with MolForge

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(difluoromethoxy)-3-methoxyphenyl]pent-4-enoic acid
CID 6224122
(E)-4-(1,3-benzothiazol-2-yl)-5-(2-chlorophenyl)pent-4-enoate
CID 7970798
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pent-4-enoate
CID 7516007
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
CID 7993376
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-[3-(difluoromethoxy)-4-methoxyphenyl]pent-4-enoic acid
CID 8866906
(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)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate (CID 7516010) is (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate is COc1cccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)c1OC(C)C.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate?
The InChIKey is RZBNZEJOFWKPBK-DTQAZKPQSA-M. The full InChI is InChI=1S/C22H23NO4S/c1-14(2)27-21-15(7-6-9-18(21)26-3)13-16(11-12-20(24)25)22-23-17-8-4-5-10-19(17)28-22/h4-10,13-14H,11-12H2,1-3H3,(H,24,25)/p-1/b16-13+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate has a molecular weight of 396.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-2-propan-2-yloxyphenyl)pent-4-enoate is sourced from PubChem (CID 7516010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).