(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C14H13N3OS2 — CID 142264450

IUPAC(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1CC=C
InChIInChI=1S/C14H13N3OS2/c1-3-8-17-12(18)11(20-14(17)15)13-16(2)9-6-4-5-7-10(9)19-13/h3-7,15H,1,8H2,2H3/b13-11-,15-14-
InChIKeySNLWCJUKZZAPAT-WABAVOORSA-N
MW303.41 g/mol
LogP3.09
Rot. Bonds2

About (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 142264450) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID142264450
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1CC=C
InChIInChI=1S/C14H13N3OS2/c1-3-8-17-12(18)11(20-14(17)15)13-16(2)9-6-4-5-7-10(9)19-13/h3-7,15H,1,8H2,2H3/b13-11-,15-14-
InChIKeySNLWCJUKZZAPAT-WABAVOORSA-N
XLogP3.09
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3969574
(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-[(Z)-2-phenylethenyl]phenyl]imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 92953051
2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1354182
(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
CID 3091214
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
CID 3823002
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
(2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093959
(5E)-3-benzyl-2-imino-5-(4-methyl-1,4-benzothiazin-3-ylidene)-1,3-thiazolidin-4-one
CID 142264437
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3740386
(5Z)-5-(5-acetyl-3,4-dimethyl-1,3-thiazol-2-ylidene)-3-benzyl-2-imino-1,3-thiazolidin-4-one
CID 142860541
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 142264450) is (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1CC=C.
What is the InChIKey of (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is SNLWCJUKZZAPAT-WABAVOORSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-3-8-17-12(18)11(20-14(17)15)13-16(2)9-6-4-5-7-10(9)19-13/h3-7,15H,1,8H2,2H3/b13-11-,15-14-.
What are the key properties of (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 303.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 142264450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).