methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

C21H18N4O3S2 — CID 118733019

IUPACmethyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H18N4O3S2/c1-11-16(18(26)25-21-23-14-5-3-4-6-15(14)30-21)17(24-20(29)22-11)12-7-9-13(10-8-12)19(27)28-2/h3-10,17H,1-2H3,(H2,22,24,29)(H,23,25,26)
InChIKeyMKKRGNXAARTQLV-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (PubChem CID 118733019) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
PubChem CID118733019
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Namemethyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H18N4O3S2/c1-11-16(18(26)25-21-23-14-5-3-4-6-15(14)30-21)17(24-20(29)22-11)12-7-9-13(10-8-12)19(27)28-2/h3-10,17H,1-2H3,(H2,22,24,29)(H,23,25,26)
InChIKeyMKKRGNXAARTQLV-UHFFFAOYSA-N
XLogP3.51
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
N-(5-Amino-6-methyl-benzothiazol-2-yl)-terephthalamic acid methyl ester
CID 741247
3-(Benzothiazol-2-ylamino)-3H-isobenzofuran-1-one
CID 650030
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 4-[[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 21915303
(S)-benzyl 1-(benzo[d]thiazol-2-ylamino)-1-oxo-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572349
4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 91664349
(R)-4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 110876892
(S)-4-(amino(phenyl)methyl)-N-(6-methoxybenzo[d]thiazol-2-yl)benzamide
CID 110876919
2'-(Benzo[d]thiazol-2-ylcarbamoyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 1080186
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[[Cyclohexyl(oxo)methyl]amino]-1,3-benzothiazole-6-carboxylic acid methyl ester
CID 1079141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (CID 118733019) is methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is COC(=O)c1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The InChIKey is MKKRGNXAARTQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-11-16(18(26)25-21-23-14-5-3-4-6-15(14)30-21)17(24-20(29)22-11)12-7-9-13(10-8-12)19(27)28-2/h3-10,17H,1-2H3,(H2,22,24,29)(H,23,25,26).
What are the key properties of methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate has a molecular weight of 438.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,3-benzothiazol-2-ylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is sourced from PubChem (CID 118733019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).