(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate

C19H14NO4S- — CID 7810356

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
SMILESCOC(=O)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO4S/c1-24-19(23)13-8-6-12(7-9-13)10-14(11-17(21)22)18-20-15-4-2-3-5-16(15)25-18/h2-10H,11H2,1H3,(H,21,22)/p-1/b14-10+
InChIKeyHMPQDKFMNIOTIO-GXDHUFHOSA-M
MW352.39 g/mol
LogP2.76
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate (PubChem CID 7810356) has the molecular formula C19H14NO4S- and a molecular weight of 352.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
PubChem CID7810356
Molecular FormulaC19H14NO4S-
Molecular Weight352.39 g/mol
Exact Mass352.06
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
SMILESCOC(=O)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H15NO4S/c1-24-19(23)13-8-6-12(7-9-13)10-14(11-17(21)22)18-20-15-4-2-3-5-16(15)25-18/h2-10H,11H2,1H3,(H,21,22)/p-1/b14-10+
InChIKeyHMPQDKFMNIOTIO-GXDHUFHOSA-M
XLogP2.76
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]pent-4-enoic acid
CID 6081607
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(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-(4-methoxycarbonylphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate (CID 7810356) is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate is COC(=O)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate?
The InChIKey is HMPQDKFMNIOTIO-GXDHUFHOSA-M. The full InChI is InChI=1S/C19H15NO4S/c1-24-19(23)13-8-6-12(7-9-13)10-14(11-17(21)22)18-20-15-4-2-3-5-16(15)25-18/h2-10H,11H2,1H3,(H,21,22)/p-1/b14-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate?
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate has a molecular weight of 352.39 g/mol, XLogP of 2.76, 5 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-(4-methoxycarbonylphenyl)but-3-enoate is sourced from PubChem (CID 7810356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).