3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one

C27H19N5O2S — CID 2436493

IUPAC3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESCn1c(=NN=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)sc2ccccc21
InChIInChI=1S/C27H19N5O2S/c1-31-22-12-6-8-14-24(22)35-27(31)29-28-16-19-17-32(20-10-3-2-4-11-20)30-25(19)21-15-18-9-5-7-13-23(18)34-26(21)33/h2-17H,1H3
InChIKeyYVJGMWAUKKBLOK-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.13
Rot. Bonds4

About 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one

3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 2436493) has the molecular formula C27H19N5O2S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID2436493
Molecular FormulaC27H19N5O2S
Molecular Weight477.55 g/mol
Exact Mass477.13
IUPAC Name3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESCn1c(=NN=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)sc2ccccc21
InChIInChI=1S/C27H19N5O2S/c1-31-22-12-6-8-14-24(22)35-27(31)29-28-16-19-17-32(20-10-3-2-4-11-20)30-25(19)21-15-18-9-5-7-13-23(18)34-26(21)33/h2-17H,1H3
InChIKeyYVJGMWAUKKBLOK-UHFFFAOYSA-N
XLogP5.13
TPSA77.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one (CID 2436493) is 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one is Cn1c(=NN=Cc2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)sc2ccccc21.
What is the InChIKey of 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is YVJGMWAUKKBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O2S/c1-31-22-12-6-8-14-24(22)35-27(31)29-28-16-19-17-32(20-10-3-2-4-11-20)30-25(19)21-15-18-9-5-7-13-23(18)34-26(21)33/h2-17H,1H3.
What are the key properties of 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 477.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 2436493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).