3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine

C32H27ClN6OS2 — CID 90484936

IUPAC3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.c1ccncc1
InChIInChI=1S/C27H22ClN5OS2.C5H5N/c1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26;1-2-4-6-5-3-1/h4-14,30H,3,16H2,1-2H3;1-5H/b26-24-,31-27-;
InChIKeyYZKHOCOZMPLVPX-QWCDYURISA-N
MW611.20 g/mol
LogP7.90
Rot. Bonds5

About 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine

3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine (PubChem CID 90484936) has the molecular formula C32H27ClN6OS2 and a molecular weight of 611.20 g/mol. Its IUPAC name is 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine.

Molecular Properties

Compound Name3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine
PubChem CID90484936
Molecular FormulaC32H27ClN6OS2
Molecular Weight611.20 g/mol
Exact Mass610.14
IUPAC Name3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine
SMILESCCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.c1ccncc1
InChIInChI=1S/C27H22ClN5OS2.C5H5N/c1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26;1-2-4-6-5-3-1/h4-14,30H,3,16H2,1-2H3;1-5H/b26-24-,31-27-;
InChIKeyYZKHOCOZMPLVPX-QWCDYURISA-N
XLogP7.90
TPSA84.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.20
LogP ≤ 57.90
H-Bond Donors ≤ 51
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-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine?
The IUPAC name of 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine (CID 90484936) is 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine.
What is the SMILES notation for 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine?
The canonical SMILES for 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.c1ccncc1.
What is the InChIKey of 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine?
The InChIKey is YZKHOCOZMPLVPX-QWCDYURISA-N. The full InChI is InChI=1S/C27H22ClN5OS2.C5H5N/c1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26;1-2-4-6-5-3-1/h4-14,30H,3,16H2,1-2H3;1-5H/b26-24-,31-27-;.
What are the key properties of 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine?
3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine has a molecular weight of 611.20 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile;pyridine is sourced from PubChem (CID 90484936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).