(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C15H10N2O3S2 — CID 124549245

IUPAC(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C15H10N2O3S2/c16-14-12(15-17-3-4-21-15)13(18)11(22-14)6-8-1-2-9-10(5-8)20-7-19-9/h1-6,12,16H,7H2/b11-6-,16-14-/t12-/m0/s1
InChIKeyAGKNFJBRKKSKCB-JBSCNNSDSA-N
MW330.39 g/mol
LogP3.29
Rot. Bonds2

About (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 124549245) has the molecular formula C15H10N2O3S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID124549245
Molecular FormulaC15H10N2O3S2
Molecular Weight330.39 g/mol
Exact Mass330.01
IUPAC Name(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C15H10N2O3S2/c16-14-12(15-17-3-4-21-15)13(18)11(22-14)6-8-1-2-9-10(5-8)20-7-19-9/h1-6,12,16H,7H2/b11-6-,16-14-/t12-/m0/s1
InChIKeyAGKNFJBRKKSKCB-JBSCNNSDSA-N
XLogP3.29
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
(2Z,4R)-5-imino-2-[(4-prop-2-enoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124578082
2-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3253277
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
2-[3-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576889
2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3598129
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577474
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013
5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4016083
5-(1,3-benzodioxol-5-ylmethylidene)-2-imino-3-methyl-1,3-thiazolidin-4-one
CID 2860280

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 124549245) is (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)[C@@H]1c1nccs1.
What is the InChIKey of (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is AGKNFJBRKKSKCB-JBSCNNSDSA-N. The full InChI is InChI=1S/C15H10N2O3S2/c16-14-12(15-17-3-4-21-15)13(18)11(22-14)6-8-1-2-9-10(5-8)20-7-19-9/h1-6,12,16H,7H2/b11-6-,16-14-/t12-/m0/s1.
What are the key properties of (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 330.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 124549245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).