(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C19H13FN4O4S — CID 135648699

IUPAC(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)NC1=O
InChIInChI=1S/C19H13FN4O4S/c1-9-7-12(24(27)28)8-13-14(18(26)23(2)15(9)13)16-17(25)22-19(29-16)21-11-5-3-10(20)4-6-11/h3-8H,1-2H3,(H,21,22,25)/b16-14-
InChIKeyIMCBENDPGXDZAF-PEZBUJJGSA-N
MW412.40 g/mol
LogP3.28
Rot. Bonds2

About (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135648699) has the molecular formula C19H13FN4O4S and a molecular weight of 412.40 g/mol. Its IUPAC name is (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135648699
Molecular FormulaC19H13FN4O4S
Molecular Weight412.40 g/mol
Exact Mass412.06
IUPAC Name(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)NC1=O
InChIInChI=1S/C19H13FN4O4S/c1-9-7-12(24(27)28)8-13-14(18(26)23(2)15(9)13)16-17(25)22-19(29-16)21-11-5-3-10(20)4-6-11/h3-8H,1-2H3,(H,21,22,25)/b16-14-
InChIKeyIMCBENDPGXDZAF-PEZBUJJGSA-N
XLogP3.28
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.28
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135648699) is (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)NC1=O.
What is the InChIKey of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IMCBENDPGXDZAF-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H13FN4O4S/c1-9-7-12(24(27)28)8-13-14(18(26)23(2)15(9)13)16-17(25)22-19(29-16)21-11-5-3-10(20)4-6-11/h3-8H,1-2H3,(H,21,22,25)/b16-14-.
What are the key properties of (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 412.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135648699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).