N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine

C29H29N7S — CID 171350727

IUPACN-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
SMILESCc1c(/N=C/c2ccccc2)/c(=N\Nc2nc(-c3ccc(N(C)C)cc3)cs2)n(-c2ccccc2)n1C
InChIInChI=1S/C29H29N7S/c1-21-27(30-19-22-11-7-5-8-12-22)28(36(35(21)4)25-13-9-6-10-14-25)32-33-29-31-26(20-37-29)23-15-17-24(18-16-23)34(2)3/h5-20H,1-4H3,(H,31,33)/b30-19+,32-28+
InChIKeyHKOCKICYKNOIGQ-MQAOFYAHSA-N
MW507.67 g/mol
LogP5.99
Rot. Bonds7

About N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine

N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine (PubChem CID 171350727) has the molecular formula C29H29N7S and a molecular weight of 507.67 g/mol. Its IUPAC name is N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
PubChem CID171350727
Molecular FormulaC29H29N7S
Molecular Weight507.67 g/mol
Exact Mass507.22
IUPAC NameN-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
SMILESCc1c(/N=C/c2ccccc2)/c(=N\Nc2nc(-c3ccc(N(C)C)cc3)cs2)n(-c2ccccc2)n1C
InChIInChI=1S/C29H29N7S/c1-21-27(30-19-22-11-7-5-8-12-22)28(36(35(21)4)25-13-9-6-10-14-25)32-33-29-31-26(20-37-29)23-15-17-24(18-16-23)34(2)3/h5-20H,1-4H3,(H,31,33)/b30-19+,32-28+
InChIKeyHKOCKICYKNOIGQ-MQAOFYAHSA-N
XLogP5.99
TPSA62.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine (CID 171350727) is N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine is Cc1c(/N=C/c2ccccc2)/c(=N\Nc2nc(-c3ccc(N(C)C)cc3)cs2)n(-c2ccccc2)n1C.
What is the InChIKey of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine?
The InChIKey is HKOCKICYKNOIGQ-MQAOFYAHSA-N. The full InChI is InChI=1S/C29H29N7S/c1-21-27(30-19-22-11-7-5-8-12-22)28(36(35(21)4)25-13-9-6-10-14-25)32-33-29-31-26(20-37-29)23-15-17-24(18-16-23)34(2)3/h5-20H,1-4H3,(H,31,33)/b30-19+,32-28+.
What are the key properties of N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine?
N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine has a molecular weight of 507.67 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 171350727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).