(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile

C16H15N5OS — CID 11163160

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCO)n1
InChIInChI=1S/C16H15N5OS/c17-10-11(15-20-13-4-1-2-5-14(13)23-15)12-6-8-19-16(21-12)18-7-3-9-22/h1-2,4-6,8,20,22H,3,7,9H2,(H,18,19,21)/b15-11+
InChIKeyFKURLSHYSSGOCM-RVDMUPIBSA-N
MW325.40 g/mol
LogP2.68
Rot. Bonds5

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 11163160) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile
PubChem CID11163160
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCO)n1
InChIInChI=1S/C16H15N5OS/c17-10-11(15-20-13-4-1-2-5-14(13)23-15)12-6-8-19-16(21-12)18-7-3-9-22/h1-2,4-6,8,20,22H,3,7,9H2,(H,18,19,21)/b15-11+
InChIKeyFKURLSHYSSGOCM-RVDMUPIBSA-N
XLogP2.68
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile (CID 11163160) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCO)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is FKURLSHYSSGOCM-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H15N5OS/c17-10-11(15-20-13-4-1-2-5-14(13)23-15)12-6-8-19-16(21-12)18-7-3-9-22/h1-2,4-6,8,20,22H,3,7,9H2,(H,18,19,21)/b15-11+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 325.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-(3-hydroxypropylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11163160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).