3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C16H18N2OS2 — CID 2974501

IUPAC3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCSc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N2OS2/c19-15(10-11-20-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)21-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19)
InChIKeyMBTSMXJHGXMQRC-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.14
Rot. Bonds5

About 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 2974501) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID2974501
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESO=C(CCSc1ccccc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C16H18N2OS2/c19-15(10-11-20-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)21-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19)
InChIKeyMBTSMXJHGXMQRC-UHFFFAOYSA-N
XLogP4.14
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 2974501) is 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is O=C(CCSc1ccccc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is MBTSMXJHGXMQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c19-15(10-11-20-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)21-16/h1-3,6-7H,4-5,8-11H2,(H,17,18,19).
What are the key properties of 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 318.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 2974501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).