3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

C15H13N5OS3 — CID 4011614

IUPAC3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESCc1nnc(N=C2SC(=C3Sc4ccccc4N3C)C(=O)N2C)s1
InChIInChI=1S/C15H13N5OS3/c1-8-17-18-14(22-8)16-15-20(3)12(21)11(24-15)13-19(2)9-6-4-5-7-10(9)23-13/h4-7H,1-3H3
InChIKeyMSVOZSDPLJXIDR-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.45
Rot. Bonds1

About 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 4011614) has the molecular formula C15H13N5OS3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
PubChem CID4011614
Molecular FormulaC15H13N5OS3
Molecular Weight375.50 g/mol
Exact Mass375.03
IUPAC Name3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESCc1nnc(N=C2SC(=C3Sc4ccccc4N3C)C(=O)N2C)s1
InChIInChI=1S/C15H13N5OS3/c1-8-17-18-14(22-8)16-15-20(3)12(21)11(24-15)13-19(2)9-6-4-5-7-10(9)23-13/h4-7H,1-3H3
InChIKeyMSVOZSDPLJXIDR-UHFFFAOYSA-N
XLogP3.45
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 4011614) is 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is Cc1nnc(N=C2SC(=C3Sc4ccccc4N3C)C(=O)N2C)s1.
What is the InChIKey of 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The InChIKey is MSVOZSDPLJXIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5OS3/c1-8-17-18-14(22-8)16-15-20(3)12(21)11(24-15)13-19(2)9-6-4-5-7-10(9)23-13/h4-7H,1-3H3.
What are the key properties of 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 375.50 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4011614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).