(5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C20H23N5OS2 — CID 3108392

IUPAC(5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C
InChIInChI=1S/C20H23N5OS2/c1-5-6-11-25-18(26)17(19-24(4)14-9-7-8-10-15(14)27-19)28-20(25)21-16-12(2)22-23-13(16)3/h7-10H,5-6,11H2,1-4H3,(H,22,23)/b19-17-,21-20-
InChIKeyUJHRTKPWIZWGID-KAXIZBKFSA-N
MW413.57 g/mol
LogP4.80
Rot. Bonds4

About (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3108392) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID3108392
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name(5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C
InChIInChI=1S/C20H23N5OS2/c1-5-6-11-25-18(26)17(19-24(4)14-9-7-8-10-15(14)27-19)28-20(25)21-16-12(2)22-23-13(16)3/h7-10H,5-6,11H2,1-4H3,(H,22,23)/b19-17-,21-20-
InChIKeyUJHRTKPWIZWGID-KAXIZBKFSA-N
XLogP4.80
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(1H-1,2,4-triazol-5-ylimino)-1,3-thiazolidin-4-one
CID 3091191
3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 3590180
2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3850313
(5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 2259717
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3846253
3-butyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4553993
3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 3796111
(5Z)-2-(3-bromophenyl)imino-3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 6052382
(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
CID 3093951
3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3453739
(5E)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 99901954
2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 5100154

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3108392) is (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C.
What is the InChIKey of (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is UJHRTKPWIZWGID-KAXIZBKFSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-5-6-11-25-18(26)17(19-24(4)14-9-7-8-10-15(14)27-19)28-20(25)21-16-12(2)22-23-13(16)3/h7-10H,5-6,11H2,1-4H3,(H,22,23)/b19-17-,21-20-.
What are the key properties of (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 413.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3108392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).