N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C17H19N5O2S2 — CID 137287401

IUPACN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N/N=c2\sc3ccccc3n2C)c(=O)[nH]1
InChIInChI=1S/C17H19N5O2S2/c1-10-11(15(24)19-16(18-10)25-3)8-9-14(23)20-21-17-22(2)12-6-4-5-7-13(12)26-17/h4-7H,8-9H2,1-3H3,(H,20,23)(H,18,19,24)/b21-17-
InChIKeyVQKIKSRPIANOIX-FXBPSFAMSA-N
MW389.51 g/mol
LogP1.92
Rot. Bonds5

About N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137287401) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137287401
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC NameN-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N/N=c2\sc3ccccc3n2C)c(=O)[nH]1
InChIInChI=1S/C17H19N5O2S2/c1-10-11(15(24)19-16(18-10)25-3)8-9-14(23)20-21-17-22(2)12-6-4-5-7-13(12)26-17/h4-7H,8-9H2,1-3H3,(H,20,23)(H,18,19,24)/b21-17-
InChIKeyVQKIKSRPIANOIX-FXBPSFAMSA-N
XLogP1.92
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 137296539
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
CID 7928957
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135900639
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 137294294
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 154759871

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137287401) is N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)N/N=c2\sc3ccccc3n2C)c(=O)[nH]1.
What is the InChIKey of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is VQKIKSRPIANOIX-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-10-11(15(24)19-16(18-10)25-3)8-9-14(23)20-21-17-22(2)12-6-4-5-7-13(12)26-17/h4-7H,8-9H2,1-3H3,(H,20,23)(H,18,19,24)/b21-17-.
What are the key properties of N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 389.51 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137287401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).