4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide

C11H12ClN3OS2 — CID 53264989

IUPAC4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
SMILESC=CCn1c(NC(=O)CCCCl)c(C#N)sc1=S
InChIInChI=1S/C11H12ClN3OS2/c1-2-6-15-10(8(7-13)18-11(15)17)14-9(16)4-3-5-12/h2H,1,3-6H2,(H,14,16)
InChIKeyOYCHKKRCINZQTD-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.29
Rot. Bonds6

About 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide

4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide (PubChem CID 53264989) has the molecular formula C11H12ClN3OS2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
PubChem CID53264989
Molecular FormulaC11H12ClN3OS2
Molecular Weight301.82 g/mol
Exact Mass301.01
IUPAC Name4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
SMILESC=CCn1c(NC(=O)CCCCl)c(C#N)sc1=S
InChIInChI=1S/C11H12ClN3OS2/c1-2-6-15-10(8(7-13)18-11(15)17)14-9(16)4-3-5-12/h2H,1,3-6H2,(H,14,16)
InChIKeyOYCHKKRCINZQTD-UHFFFAOYSA-N
XLogP3.29
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 2328724
N-(5-cyano-3-phenyl-2-sulfanylidene-1,3-thiazol-4-yl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 53265042
4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 4622826
N-(2-nitrophenyl)-3-(7-oxo-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 33346756
N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716660
4-chloro-N-(4-cyano-2-methylphenyl)butanamide
CID 25155549
4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
CID 15312484
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 17269602
N-(3-cyanothiophen-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165310
2-[[5-[(2-chloro-5-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 17263569
4-chloro-N-thiophen-3-ylbutanamide
CID 66352814
N-(3-cyanothiophen-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165516

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
The IUPAC name of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide (CID 53264989) is 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide.
What is the SMILES notation for 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
The canonical SMILES for 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide is C=CCn1c(NC(=O)CCCCl)c(C#N)sc1=S.
What is the InChIKey of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
The InChIKey is OYCHKKRCINZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS2/c1-2-6-15-10(8(7-13)18-11(15)17)14-9(16)4-3-5-12/h2H,1,3-6H2,(H,14,16).
What are the key properties of 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide?
4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide has a molecular weight of 301.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide is sourced from PubChem (CID 53264989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).