(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate

C19H15N2O4S- — CID 7594316

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
SMILESCc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O4S/c1-12-6-7-13(11-16(12)21(24)25)10-14(8-9-18(22)23)19-20-15-4-2-3-5-17(15)26-19/h2-7,10-11H,8-9H2,1H3,(H,22,23)/p-1/b14-10+
InChIKeyXEFQYEIZGTWFCR-GXDHUFHOSA-M
MW367.41 g/mol
LogP3.58
Rot. Bonds6

About (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate

(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate (PubChem CID 7594316) has the molecular formula C19H15N2O4S- and a molecular weight of 367.41 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
PubChem CID7594316
Molecular FormulaC19H15N2O4S-
Molecular Weight367.41 g/mol
Exact Mass367.08
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate
SMILESCc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O4S/c1-12-6-7-13(11-16(12)21(24)25)10-14(8-9-18(22)23)19-20-15-4-2-3-5-17(15)26-19/h2-7,10-11H,8-9H2,1H3,(H,22,23)/p-1/b14-10+
InChIKeyXEFQYEIZGTWFCR-GXDHUFHOSA-M
XLogP3.58
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]pent-4-enoic acid
CID 6141196
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478
(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
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate (CID 7594316) is (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate is Cc1ccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate?
The InChIKey is XEFQYEIZGTWFCR-GXDHUFHOSA-M. The full InChI is InChI=1S/C19H16N2O4S/c1-12-6-7-13(11-16(12)21(24)25)10-14(8-9-18(22)23)19-20-15-4-2-3-5-17(15)26-19/h2-7,10-11H,8-9H2,1H3,(H,22,23)/p-1/b14-10+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate?
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-methyl-3-nitrophenyl)pent-4-enoate has a molecular weight of 367.41 g/mol, XLogP of 3.58, 6 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-(4-methyl-3-nitrophenyl)pent-4-enoate is sourced from PubChem (CID 7594316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).