3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C36H32N4O2S — CID 175666539

IUPAC3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCCCn1c2ccc(C=C(C#N)C(=O)Nc3ccc(OC)cc3)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C36H32N4O2S/c1-3-4-5-8-19-40-32-17-11-24(20-26(23-37)35(41)38-27-13-15-28(42-2)16-14-27)21-29(32)30-22-25(12-18-33(30)40)36-39-31-9-6-7-10-34(31)43-36/h6-7,9-18,20-22H,3-5,8,19H2,1-2H3,(H,38,41)
InChIKeyBGYZHJKDMXKVEQ-UHFFFAOYSA-N
MW584.75 g/mol
LogP9.21
Rot. Bonds10

About 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 175666539) has the molecular formula C36H32N4O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID175666539
Molecular FormulaC36H32N4O2S
Molecular Weight584.75 g/mol
Exact Mass584.22
IUPAC Name3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCCCCCn1c2ccc(C=C(C#N)C(=O)Nc3ccc(OC)cc3)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C36H32N4O2S/c1-3-4-5-8-19-40-32-17-11-24(20-26(23-37)35(41)38-27-13-15-28(42-2)16-14-27)21-29(32)30-22-25(12-18-33(30)40)36-39-31-9-6-7-10-34(31)43-36/h6-7,9-18,20-22H,3-5,8,19H2,1-2H3,(H,38,41)
InChIKeyBGYZHJKDMXKVEQ-UHFFFAOYSA-N
XLogP9.21
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 172445436
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
2-(9-Ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole
CID 155929743
3-(6-benzothiazolyl-9-hexyl-9h-carbazol-3-yl)-2-cyano-N-phenyl-acrylamide
CID 175666538
2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2341538
2-[2-(1,3-benzothiazol-2-yl)-2-cyano-1-(2,4-dimethylanilino)ethenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3374274
2-[1-(4-Methoxyphenyl)-2-(4-piperidin-1-ylphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301871
2-[2-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301872
2-[1-(4-Methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole
CID 21301876
2-[2-[6-[3-(1,3-Benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]-9-(4-methoxyphenyl)carbazol-3-yl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301878
2-[2-[4-(3,6-Ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301882
N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 44599054

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 175666539) is 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is CCCCCCn1c2ccc(C=C(C#N)C(=O)Nc3ccc(OC)cc3)cc2c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is BGYZHJKDMXKVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2S/c1-3-4-5-8-19-40-32-17-11-24(20-26(23-37)35(41)38-27-13-15-28(42-2)16-14-27)21-29(32)30-22-25(12-18-33(30)40)36-39-31-9-6-7-10-34(31)43-36/h6-7,9-18,20-22H,3-5,8,19H2,1-2H3,(H,38,41).
What are the key properties of 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 584.75 g/mol, XLogP of 9.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-benzothiazol-2-yl)-9-hexylcarbazol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 175666539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).