N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C21H22N2OS2 — CID 2545616

IUPACN-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C21H22N2OS2/c1-15-7-9-16(10-8-15)14-23-11-12-25-21(23)22-20(24)19-13-17-5-3-2-4-6-18(17)26-19/h7-13H,2-6,14H2,1H3/b22-21-
InChIKeyYTVKABCIQNDGCK-DQRAZIAOSA-N
MW382.55 g/mol
LogP4.98
Rot. Bonds3

About N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 2545616) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID2545616
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC NameN-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C21H22N2OS2/c1-15-7-9-16(10-8-15)14-23-11-12-25-21(23)22-20(24)19-13-17-5-3-2-4-6-18(17)26-19/h7-13H,2-6,14H2,1H3/b22-21-
InChIKeyYTVKABCIQNDGCK-DQRAZIAOSA-N
XLogP4.98
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4663465
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CID 5095433
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CID 16277521
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CID 1905543
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CID 37007491
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CID 38274347
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CID 51188647
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 2545616) is N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is Cc1ccc(Cn2ccs/c2=N\C(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is YTVKABCIQNDGCK-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-15-7-9-16(10-8-15)14-23-11-12-25-21(23)22-20(24)19-13-17-5-3-2-4-6-18(17)26-19/h7-13H,2-6,14H2,1H3/b22-21-.
What are the key properties of N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 382.55 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 2545616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).